Try beta.chemspider
- 10 of 10 defined stereocentres
(3beta,18alpha,19alpha)-Urs-20-ene-3,30-diol
C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1CO)C)C)C)(C)C)O)C
InChI=1S/C30H50O2/c1-19-20(18-31)10-13-27(4)16-17-29(6)21(25(19)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h10,19,21-25,31-32H,8-9,11-18H2,1-7H3/t19-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1
XWMZFWRQXGPSQQ-WWXACCNBSA-N
CSID:552317, http://www.chemspider.com/Chemical-Structure.552317.html (accessed 16:51, Apr 23, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.66 (Adapted Stein & Brown method) Melting Pt (deg C): 212.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.74E-013 (Modified Grain method) Subcooled liquid VP: 5.73E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0002014 log Kow used: 8.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.31E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.660E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.10 (KowWin est) Log Kaw used: -3.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0654 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4801 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7007 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3661 Biowin6 (MITI Non-Linear Model): 0.0133 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0175 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.64E-009 Pa (5.73E-011 mm Hg) Log Koa (Koawin est ): 11.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 393 Octanol/air (Koa) model: 0.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.905 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.1723 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.978 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.024E+005 Log Koc: 5.481 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.307 (BCF = 2028) log Kow used: 8.10 (estimated) Volatilization from Water: Henry LC: 6.31E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 197.4 hours (8.224 days) Half-Life from Model Lake : 2330 hours (97.07 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00211 0.482 1000 Water 0.755 4.32e+003 1000 Soil 39.6 8.64e+003 1000 Sediment 59.7 3.89e+004 0 Persistence Time: 1.07e+004 hr
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